propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate

C28H34ClF3N6O2 — CID 74081722

IUPACpropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CC(CC)N1C(=O)OC(C)C
InChIInChI=1S/C28H34ClF3N6O2/c1-5-22-12-24(13-23(6-2)38(22)27(39)40-18(3)4)37(16-19-9-20(28(30,31)32)11-21(29)10-19)26-34-14-25(15-35-26)36-8-7-33-17-36/h7-11,14-15,17-18,22-24H,5-6,12-13,16H2,1-4H3
InChIKeyKCGIZMJCGJWHGV-UHFFFAOYSA-N
MW579.07 g/mol
LogP6.91
Rot. Bonds8

About propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate

propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 74081722) has the molecular formula C28H34ClF3N6O2 and a molecular weight of 579.07 g/mol. Its IUPAC name is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID74081722
Molecular FormulaC28H34ClF3N6O2
Molecular Weight579.07 g/mol
Exact Mass578.24
IUPAC Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CC(CC)N1C(=O)OC(C)C
InChIInChI=1S/C28H34ClF3N6O2/c1-5-22-12-24(13-23(6-2)38(22)27(39)40-18(3)4)37(16-19-9-20(28(30,31)32)11-21(29)10-19)26-34-14-25(15-35-26)36-8-7-33-17-36/h7-11,14-15,17-18,22-24H,5-6,12-13,16H2,1-4H3
InChIKeyKCGIZMJCGJWHGV-UHFFFAOYSA-N
XLogP6.91
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 68851071
[(Z)-C-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[(2S,6R)-2,6-diethyl-1-propan-2-yloxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]-N-diazenylcarbonimidoyl]-methylazanide
CID 172916432
tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
CID 59614380
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine
CID 143612405
[(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol
CID 162554890
tert-butyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143801964
N-[(3S)-5-ethylpyrrolidin-3-yl]-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-5-imidazol-1-ylpyrimidin-2-amine
CID 143813134
propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate
CID 89301982
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634257
acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143801943
[(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol
CID 162554878
cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 88863939

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate (CID 74081722) is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate is CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CC(CC)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is KCGIZMJCGJWHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF3N6O2/c1-5-22-12-24(13-23(6-2)38(22)27(39)40-18(3)4)37(16-19-9-20(28(30,31)32)11-21(29)10-19)26-34-14-25(15-35-26)36-8-7-33-17-36/h7-11,14-15,17-18,22-24H,5-6,12-13,16H2,1-4H3.
What are the key properties of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?
propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 579.07 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 74081722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).